(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C26H28FN3O3 — CID 24968088

IUPAC(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCC(O)CC2)nc1
InChIInChI=1S/C26H28FN3O3/c1-26(2)21(14-23(33-26)24-20-6-4-17(27)13-22(20)29-25(24)32)16-3-5-18(28-15-16)7-10-30-11-8-19(31)9-12-30/h3-6,13-15,19,31H,7-12H2,1-2H3,(H,29,32)/b24-23+
InChIKeyRGFKSJLMYOTUMI-WCWDXBQESA-N
MW449.53 g/mol
LogP3.78
Rot. Bonds4

About (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24968088) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24968088
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCC(O)CC2)nc1
InChIInChI=1S/C26H28FN3O3/c1-26(2)21(14-23(33-26)24-20-6-4-17(27)13-22(20)29-25(24)32)16-3-5-18(28-15-16)7-10-30-11-8-19(31)9-12-30/h3-6,13-15,19,31H,7-12H2,1-2H3,(H,29,32)/b24-23+
InChIKeyRGFKSJLMYOTUMI-WCWDXBQESA-N
XLogP3.78
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-fluoro-3-[2-[3-(3-hydroxypiperidin-1-yl)propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24860693
(3E)-5-fluoro-3-[2-[3-(4-methylpiperazin-1-yl)propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24860696
(3E)-5-fluoro-3-[2-(2-morpholin-4-ylethyl)-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24861510
(3E)-5-fluoro-3-[2-[3-(4-hydroxypiperidin-1-yl)propyl]-7H-furo[3,4-b]pyridin-5-ylidene]-1H-indol-2-one
CID 24861511
(3E)-6-fluoro-3-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24963454
(3E)-3-{5,5-dimethyl-4-[6-(2-morpholin-4-ylethyl)pyridin-3-yl]furan-2(5H)-ylidene}-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 24968086
(3E)-6-fluoro-3-[4-[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968087
(3E)-6-fluoro-3-[4-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968089
(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968430
(3E)-6-fluoro-3-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968432
(3E)-6-fluoro-3-[4-[6-[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968433
(3E)-6-fluoro-3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968434

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24968088) is (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCC(O)CC2)nc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is RGFKSJLMYOTUMI-WCWDXBQESA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-26(2)21(14-23(33-26)24-20-6-4-17(27)13-22(20)29-25(24)32)16-3-5-18(28-15-16)7-10-30-11-8-19(31)9-12-30/h3-6,13-15,19,31H,7-12H2,1-2H3,(H,29,32)/b24-23+.
What are the key properties of (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 449.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24968088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).